Turner, Matthew, Mutter, Shaun, Deeth, Robert J. and Platts, James  ORCID: https://orcid.org/0000-0002-1008-6595
2018.
Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide.
PLoS ONE
13
(3)
, -.
10.1371/journal.pone.0193668
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Abstract
We report microsecond timescale molecular dynamics simulation of the complex formed between Pt(II)-phenanthroline and the 16 N-terminal residues of the Aβ peptide that is implicated in the onset of Alzheimer's disease, along with equivalent simulations of the metalfree peptide. Simulations from a variety of starting points reach equilibrium within 100 ns, as judged by root mean square deviation and radius of gyration. Platinum-bound peptides deviate rather more from starting points, and adopt structures with larger radius of gyration, than their metal-free counterparts. Residues bound directly to Pt show smaller fluctuation, but others actually move more in the Pt-bound peptide. Hydrogen bonding within the peptide is disrupted by binding of Pt, whereas the presence of salt-bridges are enhanced.
| Item Type: | Article |
|---|---|
| Date Type: | Publication |
| Status: | Published |
| Schools: | Schools > Chemistry Professional Services > Advanced Research Computing @ Cardiff (ARCCA) |
| Publisher: | Public Library of Science |
| ISSN: | 1932-6203 |
| Funders: | Engineering and Physical Sciences Research Council |
| Date of First Compliant Deposit: | 27 March 2018 |
| Date of Acceptance: | 15 February 2018 |
| Last Modified: | 21 Jul 2024 18:12 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/110255 |
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